1,7,7-trimethyl-3-[[2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylideneamino]phenyl]iminomethyl]bicyclo[2.2.1]heptan-2-one

C28H36N2O2 — CID 6612016

About 1,7,7-trimethyl-3-[[2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylideneamino]phenyl]iminomethyl]bicyclo[2.2.1]heptan-2-one

1,7,7-trimethyl-3-[[2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylideneamino]phenyl]iminomethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 6612016) has the molecular formula C28H36N2O2 and a molecular weight of 432.61 g/mol. Its IUPAC name is 1,7,7-trimethyl-3-[[2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylideneamino]phenyl]iminomethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

• Compound Name: 1,7,7-trimethyl-3-[[2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylideneamino]phenyl]iminomethyl]bicyclo[2.2.1]heptan-2-one
• PubChem CID: 6612016
• Molecular Formula: C28H36N2O2
• Molecular Weight: 432.61 g/mol
• Exact Mass: 432.28
• IUPAC Name: 1,7,7-trimethyl-3-[[2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylideneamino]phenyl]iminomethyl]bicyclo[2.2.1]heptan-2-one
• SMILES: CC12CCC(C(/C=N/c3ccccc3/N=C/C3C(=O)C4CCC3(C)C4(C)C)C1=O)C2(C)C
• InChI: InChI=1S/C28H36N2O2/c1-25(2)18-11-14-28(25,6)24(32)17(18)15-29-21-9-7-8-10-22(21)30-16-20-23(31)19-12-13-27(20,5)26(19,3)4/h7-10,15-20H,11-14H2,1-6H3/b29-15+,30-16+
• InChIKey: HXEWRZRCECTMFG-CMNXJCJSSA-N
• XLogP: 6.37
• TPSA: 58.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.61
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-3-[[2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylideneamino]phenyl]iminomethyl]bicyclo[2.2.1]heptan-2-one?

The IUPAC name of 1,7,7-trimethyl-3-[[2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylideneamino]phenyl]iminomethyl]bicyclo[2.2.1]heptan-2-one (CID 6612016) is 1,7,7-trimethyl-3-[[2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylideneamino]phenyl]iminomethyl]bicyclo[2.2.1]heptan-2-one.

What is the SMILES notation for 1,7,7-trimethyl-3-[[2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylideneamino]phenyl]iminomethyl]bicyclo[2.2.1]heptan-2-one?

The canonical SMILES for 1,7,7-trimethyl-3-[[2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylideneamino]phenyl]iminomethyl]bicyclo[2.2.1]heptan-2-one is CC12CCC(C(/C=N/c3ccccc3/N=C/C3C(=O)C4CCC3(C)C4(C)C)C1=O)C2(C)C.

What is the InChIKey of 1,7,7-trimethyl-3-[[2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylideneamino]phenyl]iminomethyl]bicyclo[2.2.1]heptan-2-one?

The InChIKey is HXEWRZRCECTMFG-CMNXJCJSSA-N. The full InChI is InChI=1S/C28H36N2O2/c1-25(2)18-11-14-28(25,6)24(32)17(18)15-29-21-9-7-8-10-22(21)30-16-20-23(31)19-12-13-27(20,5)26(19,3)4/h7-10,15-20H,11-14H2,1-6H3/b29-15+,30-16+.

What are the key properties of 1,7,7-trimethyl-3-[[2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylideneamino]phenyl]iminomethyl]bicyclo[2.2.1]heptan-2-one?

1,7,7-trimethyl-3-[[2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylideneamino]phenyl]iminomethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 432.61 g/mol, XLogP of 6.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,7,7-trimethyl-3-[[2-[(1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methylideneamino]phenyl]iminomethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 6612016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).